[3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid

C17H23F3N4O2S — CID 166068951

IUPAC[3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid
SMILESC[C@H]1CCCCN1c1nc(N2CC3C(C2)C3CS(=O)O)cc(C(F)(F)F)n1
InChIInChI=1S/C17H23F3N4O2S/c1-10-4-2-3-5-24(10)16-21-14(17(18,19)20)6-15(22-16)23-7-11-12(8-23)13(11)9-27(25)26/h6,10-13H,2-5,7-9H2,1H3,(H,25,26)/t10-,11?,12?,13?/m0/s1
InChIKeyOQWHVESCCOUXHN-DCNVRKPOSA-N
MW404.46 g/mol
LogP2.78
Rot. Bonds4

About [3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid

[3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid (PubChem CID 166068951) has the molecular formula C17H23F3N4O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is [3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid.

Molecular Properties

Compound Name[3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid
PubChem CID166068951
Molecular FormulaC17H23F3N4O2S
Molecular Weight404.46 g/mol
Exact Mass404.15
IUPAC Name[3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid
SMILESC[C@H]1CCCCN1c1nc(N2CC3C(C2)C3CS(=O)O)cc(C(F)(F)F)n1
InChIInChI=1S/C17H23F3N4O2S/c1-10-4-2-3-5-24(10)16-21-14(17(18,19)20)6-15(22-16)23-7-11-12(8-23)13(11)9-27(25)26/h6,10-13H,2-5,7-9H2,1H3,(H,25,26)/t10-,11?,12?,13?/m0/s1
InChIKeyOQWHVESCCOUXHN-DCNVRKPOSA-N
XLogP2.78
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

sodium [(1R,5S)-3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate
CID 175815171
sodium [(1R,5S)-3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate
CID 175823881
2-[3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 142773171
2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid
CID 175435462
2-[(1R,5S)-3-[2-[(2R)-2-ethynylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 130204499
2-[(1R,5S)-3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 129278758
methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate
CID 156529504
methyl 2-[5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate
CID 175435457
methyl 2-[(1S,5R)-3-[6-(trifluoromethyl)-2-[2-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 175435455
(2S)-2-methyl-1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 175435524
methyl 2-[(1S,5R)-3-[2-[2-(difluoromethyl)azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 175435492
[3-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid
CID 166068960

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid?
The IUPAC name of [3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid (CID 166068951) is [3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid.
What is the SMILES notation for [3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid?
The canonical SMILES for [3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid is C[C@H]1CCCCN1c1nc(N2CC3C(C2)C3CS(=O)O)cc(C(F)(F)F)n1.
What is the InChIKey of [3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid?
The InChIKey is OQWHVESCCOUXHN-DCNVRKPOSA-N. The full InChI is InChI=1S/C17H23F3N4O2S/c1-10-4-2-3-5-24(10)16-21-14(17(18,19)20)6-15(22-16)23-7-11-12(8-23)13(11)9-27(25)26/h6,10-13H,2-5,7-9H2,1H3,(H,25,26)/t10-,11?,12?,13?/m0/s1.
What are the key properties of [3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid?
[3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid has a molecular weight of 404.46 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid is sourced from PubChem (CID 166068951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).